(4aS,8aR)-6-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 500345
• Molecular Formular: C18H30N6O
• Molecular Mass: 346.4704
• Monoisotopic Mass: 346.24810961
• SMILES: N1([C@H]2[C@H](CN(Cc3cnc(nc3)NCC)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cnc(nc1)NCC
• InChI: InChI=1S/C18H30N6O/c1-3-20-18-21-10-14(11-22-18)12-23-8-6-16-15(13-23)4-5-17(25)24(16)9-7-19-2/h10-11,15-16,19H,3-9,12-13H2,1-2H3,(H,20,21,22)/t15-,16+/m0/s1
• InChIKey: XGUGWRXZKVMIGU-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007002
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.9637985
• LogD (pH = 7.4): -3.1511943
• Log P: -0.3396338
• Molar Refractivity: 101.2402 cm^3
• Polarizability: 38.262695 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.04
• LOG S: -3.07
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 7